N-(2,3-dihydro-1H-inden-2-yl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 775594
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N4/c1-14-22-19(15-7-9-21-10-8-15)13-20(23-14)24(2)18-11-16-5-3-4-6-17(16)12-18/h3-6,13,15,18,21H,7-12H2,1-2H3
• InChIKey: HXQGRZZWOZFZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2524341
• LogD (pH = 7.4): 1.1955788
• Log P: 3.6931977
• 摩尔折射率: 99.4593 cm^3
• 极化性: 37.45462 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.31
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3